Approximate on-top pair density into one-body functions for CAS-DFT

International Journal of Quantum Chemistry

Volumn 96, Issue 5, 2004, Pages 463-473

  Takeda, R ^a   Yamanaka, S ^a   Yamaguchi, K ^a  

^a OSAKA UNIVERSITY   (Japan)

Author keywords

CAS DFT; Correlation energy; Excited states; Ionic character; On top pair density

Indexed keywords

APPROXIMATION THEORY; CARRIER CONCENTRATION; DISSOCIATION; ELECTRON ENERGY LEVELS; MOLECULAR DYNAMICS; PROBABILITY DENSITY FUNCTION;

COMPLETE ACTIVE SPACE; CORRELATION ENERGY; DENSITY FUNCTIONAL THEORY; EXCITED STATE; IONIC CHARACTER;

ELECTRONIC STRUCTURE;

EID: 1142279587     PISSN: 00207608     EISSN: None     Source Type: Journal    
DOI: 10.1002/qua.10823     Document Type: Article

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